2-[methyl-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoacetic acid

C13H15NO5 — CID 115141554

IUPAC2-[methyl-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoacetic acid
SMILESCc1cc2c(cc1CCN(C)C(=O)C(=O)O)OCO2
InChIInChI=1S/C13H15NO5/c1-8-5-10-11(19-7-18-10)6-9(8)3-4-14(2)12(15)13(16)17/h5-6H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyOZSAEOFDKPBBBW-UHFFFAOYSA-N
MW265.26 g/mol
LogP0.81
Rot. Bonds3

About 2-[methyl-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoacetic acid

2-[methyl-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoacetic acid (PubChem CID 115141554) has the molecular formula C13H15NO5 and a molecular weight of 265.26 g/mol. Its IUPAC name is 2-[methyl-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[methyl-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoacetic acid
PubChem CID115141554
Molecular FormulaC13H15NO5
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC Name2-[methyl-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoacetic acid
SMILESCc1cc2c(cc1CCN(C)C(=O)C(=O)O)OCO2
InChIInChI=1S/C13H15NO5/c1-8-5-10-11(19-7-18-10)6-9(8)3-4-14(2)12(15)13(16)17/h5-6H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyOZSAEOFDKPBBBW-UHFFFAOYSA-N
XLogP0.81
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-methyl-N-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]-2-sulfanylacetamide
CID 115167533
methyl-[(6-methyl-1,3-benzodioxol-5-yl)methyl]carbamic acid
CID 115171057
2-[methyl-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]amino]acetamide
CID 115260297
N-methyl-N-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]propan-2-amine
CID 117044240
2-methyl-4-(6-methyl-1,3-benzodioxol-5-yl)butanoic acid
CID 116926956
N,N-dimethyl-3-(6-methyl-1,3-benzodioxol-5-yl)propan-1-amine
CID 170865570
N-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]acetamide
CID 115191234
3-chloro-N-methyl-N-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]propan-1-amine
CID 115215983
3-[methyl-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]amino]propanenitrile
CID 115231282
N-ethyl-N'-methyl-N'-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]ethane-1,2-diamine
CID 115206131
methyl N-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]carbamate
CID 115190728
2-(2,4-dimethylphenyl)ethyl-methylcarbamic acid
CID 115171227

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoacetic acid?
The IUPAC name of 2-[methyl-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoacetic acid (CID 115141554) is 2-[methyl-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoacetic acid.
What is the SMILES notation for 2-[methyl-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoacetic acid?
The canonical SMILES for 2-[methyl-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoacetic acid is Cc1cc2c(cc1CCN(C)C(=O)C(=O)O)OCO2.
What is the InChIKey of 2-[methyl-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoacetic acid?
The InChIKey is OZSAEOFDKPBBBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5/c1-8-5-10-11(19-7-18-10)6-9(8)3-4-14(2)12(15)13(16)17/h5-6H,3-4,7H2,1-2H3,(H,16,17).
What are the key properties of 2-[methyl-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoacetic acid?
2-[methyl-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoacetic acid has a molecular weight of 265.26 g/mol, XLogP of 0.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoacetic acid is sourced from PubChem (CID 115141554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).